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Mg4HgPd

Alexandria ALEX

Alex-ID: agm005809722 · Space group: C2/c (#15)

Basic Information

Formula
Mg4HgPd
Alex-ID
agm005809722
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.15
ų
Cell a
5.5290
Å
Cell b
7.3400
Å
Cell c
7.3400
Å
α angle
113.87
°
β angle
101.62
°
γ angle
101.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4HgPd
Mg
8.00 · 66.7%
Hg
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3469
eV/atom
Corrected total energy
-28.0272
eV
Raw total energy
-28.0272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.9699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Mg2Pd Mg6Hg2Pd

Computed at

2023-07-29 05:29:04.734417

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809722).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005809722
data_agm005809722
_cell_length_a     5.52903
_cell_length_b     7.33995
_cell_length_c     7.33995
_cell_angle_alpha  113.86905
_cell_angle_beta   101.62112
_cell_angle_gamma  101.62112
_cell_volume       253.15363
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.84564 0.63032 0.79183 1.00000
  Mg2 Mg 0.06133 0.92958 0.28533 1.00000
  Mg3 Mg 0.65436 0.20817 0.36968 1.00000
  Mg4 Mg 0.43867 0.71467 0.07042 1.00000
  Mg5 Mg 0.56133 0.28533 0.92958 1.00000
  Mg6 Mg 0.34564 0.79183 0.63032 1.00000
  Mg7 Mg 0.93867 0.07042 0.71467 1.00000
  Mg8 Mg 0.15436 0.36968 0.20817 1.00000
  Hg1 Hg 0.75000 0.62368 0.37632 1.00000
  Hg2 Hg 0.25000 0.37632 0.62368 1.00000
  Pd1 Pd 0.25000 0.99784 0.00216 1.00000
  Pd2 Pd 0.75000 0.00216 0.99784 1.00000
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